ChemSpider 2D Image | 4-Pentylcyclohexanol | C11H22O


  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID37493

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Pentylcyclohexanol [ACD/IUPAC Name]
4-Pentylcyclohexanol [German] [ACD/IUPAC Name]
4-Pentylcyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-pentyl- [ACD/Index Name]
4-Amylcyclohexanol (cis- and trans- mixture)
4-pentylcyclohexanol(mixture of cis and trans)
54410-90-1 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 168970 [DBID]
NSC168970 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 233.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.7±6.0 kJ/mol
Flash Point: 95.4±10.9 °C
Index of Refraction: 1.463
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 279.09
ACD/KOC (pH 5.5): 1960.04
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 279.09
ACD/KOC (pH 7.4): 1960.04
Polar Surface Area: 20 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 190.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00262  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.28
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.58 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-005  atm-m3/mole
   Group Method:   2.50E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.012E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -3.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9336
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2811  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6685
   Biowin6 (MITI Non-Linear Model):   0.7385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2744
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 7.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  3.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  0.000249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2301 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.2
      Log Koc:  2.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.395 (BCF = 248.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.89  hours   (1.329 days)
    Half-Life from Model Lake :      457.4  hours   (19.06 days)

 Removal In Wastewater Treatment:
    Total removal:              31.76  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.50  percent
    Total to Air:                0.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            10.2         1000       
   Water     25.8            208          1000       
   Soil      70.5            416          1000       
   Sediment  2.19            1.87e+003    0          
     Persistence Time: 284 hr


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